3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H24N6O2S — CID 135435455

About 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135435455) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135435455
• Molecular Formula: C23H24N6O2S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.17
• IUPAC Name: 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Cc5cccs5)C4)nc32)cc1
• InChI: InChI=1S/C23H24N6O2S/c1-15-6-8-16(9-7-15)13-29-22-20(26-27-29)23(31)25-21(24-22)17-4-2-10-28(14-17)19(30)12-18-5-3-11-32-18/h3,5-9,11,17H,2,4,10,12-14H2,1H3,(H,24,25,31)
• InChIKey: WQSNOYGPWMKZBC-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135435455) is 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Cc5cccs5)C4)nc32)cc1.

What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is WQSNOYGPWMKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-15-6-8-16(9-7-15)13-29-22-20(26-27-29)23(31)25-21(24-22)17-4-2-10-28(14-17)19(30)12-18-5-3-11-32-18/h3,5-9,11,17H,2,4,10,12-14H2,1H3,(H,24,25,31).

What are the key properties of 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 448.55 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).